CID 16656685

Danegaptide

Structural Information

Molecular Formula
C14H17N3O4
SMILES
C1[C@H](CN([C@@H]1C(=O)O)C(=O)CN)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1
InChIKey
BIZKIHUJGMSVFD-MNOVXSKESA-N
Compound name
(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

289
Patents

291.12192 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12920 167.0
[M+Na]+ 314.11114 173.1
[M+NH4]+ 309.15574 171.2
[M+K]+ 330.08508 172.6
[M-H]- 290.11464 167.3
[M+Na-2H]- 312.09659 169.2
[M]+ 291.12137 167.1
[M]- 291.12247 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe